CID 79954422

4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one

Structural Information

Molecular Formula
C11H10F4O
SMILES
CC1=C(C=CC(=C1)F)C(=O)CCC(F)(F)F
InChI
InChI=1S/C11H10F4O/c1-7-6-8(12)2-3-9(7)10(16)4-5-11(13,14)15/h2-3,6H,4-5H2,1H3
InChIKey
QQRKGCUTLAZGOD-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.06677 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.07405 145.2
[M+Na]+ 257.05599 154.4
[M-H]- 233.05949 144.0
[M+NH4]+ 252.10059 163.4
[M+K]+ 273.02993 151.1
[M+H-H2O]+ 217.06403 136.5
[M+HCOO]- 279.06497 162.7
[M+CH3COO]- 293.08062 192.4
[M+Na-2H]- 255.04144 148.0
[M]+ 234.06622 141.3
[M]- 234.06732 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.